GENERAL INFO

Title: 000121764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 4 O 3 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1191.71862174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8816 1.5844 -0.3585 9.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3842 -107.0867 -105.1223 -1.2987 0.9240 -0.2579

JOB |

Energies

Energy Value Units
SCF Done: -1191.71861239 Eh
Zero-point correction 0.213156 Eh
Thermal correction to Energy 0.230283 Eh
Thermal correction to Enthalpy 0.231227 Eh
Thermal correction to Gibbs Free Energy 0.166275 Eh
Sum of electronic and zero-point Energies -1191.505456 Eh
Sum of electronic and thermal Energies -1191.488330 Eh
Sum of electronic and thermal Enthalpies -1191.487386 Eh
Sum of electronic and thermal Free Energies -1191.552337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8520 -1.7762 0.1184 9.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2183 -107.3319 -105.2020 0.2783 -0.8787 -0.3060

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